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2010 – 2019
- 2019
[j20]Raimondas Galvelis
, Stefan Doerr, João M. Damas, Matt J. Harvey, Gianni De Fabritiis:
A Scalable Molecular Force Field Parameterization Method Based on Density Functional Theory and Quantum-Level Machine Learning. J. Chem. Inf. Model. 59(8): 3485-3493 (2019)- 2018
- [j19]Gerard Martínez-Rosell, Matt J. Harvey, Gianni De Fabritiis:
Molecular-Simulation-Driven Fragment Screening for the Discovery of New CXCL12 Inhibitors. J. Chem. Inf. Model. 58(3): 683-691 (2018) - 2017
- [j18]Matthew J. Harvey, Andrew McLean, Henry S. Rzepa:
A metadata-driven approach to data repository design. J. Cheminformatics 9(1): 4:1-4:10 (2017) - [i1]Stefan Doerr, Igor Ariz, Matthew J. Harvey, Gianni De Fabritiis:
Dimensionality reduction methods for molecular simulations. CoRR abs/1710.10629 (2017) - 2016
- [j17]Matthew J. Harvey, Xintao Liu, Joseph Y. J. Chow:
A tablet-based surrogate system architecture for "in-situ" evaluation of cyber-physical transport technologies. IEEE Intell. Transp. Syst. Mag. 8(4): 79-91 (2016) - 2015
- [j16]Matthew J. Harvey, Nicholas J. Mason, Andrew McLean, Henry S. Rzepa:
Standards-based metadata procedures for retrieving data for display or mining utilizing persistent (data-DOI) identifiers. J. Cheminformatics 7: 37:1-37:10 (2015) - [j15]Matthew J. Harvey, Nicholas J. Mason, Andrew McLean, Peter Murray-Rust, Henry S. Rzepa, James J. P. Stewart:
Standards-based curation of a decade-old digital repository dataset of molecular information. J. Cheminformatics 7: 43:1-43:14 (2015) - [j14]Matt J. Harvey, Gianni De Fabritiis:
AceCloud: Molecular Dynamics Simulations in the Cloud. J. Chem. Inf. Model. 55(5): 909-914 (2015) - [j13]Noelia Ferruz, Matthew J. Harvey, Jordi Mestres, Gianni De Fabritiis:
Insights from Fragment Hit Binding Assays by Molecular Simulations. J. Chem. Inf. Model. 55(10): 2200-2205 (2015) - 2014
- [j12]Paola Bisignano, Stefan Doerr, Matt J. Harvey, Angelo D. Favia, Andrea Cavalli, Gianni De Fabritiis:
Kinetic Characterization of Fragment Binding in AmpC β-Lactamase by High-Throughput Molecular Simulations. J. Chem. Inf. Model. 54(2): 362-366 (2014) - [j11]Gianluigi Lauro, Noelia Ferruz, Simone Fulle, Matt J. Harvey, Paul W. Finn, Gianni De Fabritiis:
Reranking Docking Poses Using Molecular Simulations and Approximate Free Energy Methods. J. Chem. Inf. Model. 54(8): 2185-2189 (2014) - [j10]Matthew J. Harvey, Nicholas J. Mason, Henry S. Rzepa:
Digital Data Repositories in Chemistry and Their Integration with Journals and Electronic Notebooks. J. Chem. Inf. Model. 54(10): 2627-2635 (2014) - 2011
- [j9]Matt J. Harvey, Gianni De Fabritiis:
Swan: A tool for porting CUDA programs to OpenCL. Comput. Phys. Commun. 182(4): 1093-1099 (2011) - 2010
- [j8]Toni Giorgino, Matt J. Harvey, Gianni De Fabritiis:
Distributed computing as a virtual supercomputer: Tools to run and manage large-scale BOINC simulations. Comput. Phys. Commun. 181(8): 1402-1409 (2010) - [j7]Jim Downing, Matt J. Harvey, Peter B. Morgan, Peter Murray-Rust, Henry S. Rzepa, Diana C. Stewart, Alan P. Tonge, Joe Townsend:
SPECTRa-T: Machine-Based Data Extraction and Semantic Searching of Chemistry e-Theses. J. Chem. Inf. Model. 50(2): 251-261 (2010) - [j6]Ignasi Buch, Matt J. Harvey, Toni Giorgino, David P. Anderson, Gianni De Fabritiis:
High-Throughput All-Atom Molecular Dynamics Simulations Using Distributed Computing. J. Chem. Inf. Model. 50(3): 397-403 (2010)
2000 – 2009
- 2008
- [j5]Jim Downing, Peter Murray-Rust, Alan P. Tonge, Peter B. Morgan, Henry S. Rzepa, Fiona Cotterill, Nick Day, Matt J. Harvey:
SPECTRa: The Deposition and Validation of Primary Chemistry Research Data in Digital Repositories. J. Chem. Inf. Model. 48(8): 1571-1581 (2008) - 2006
- [j4]Peter V. Coveney, Gianni De Fabritiis, Matt J. Harvey, Stephen Pickles, Andrew R. Porter:
Coupled applications on distributed resources. Comput. Phys. Commun. 175(6): 389-396 (2006) - [j3]Matt J. Harvey, Daniel J. Scott, Peter V. Coveney:
An Integrated Instrument Control and Informatics System for Combinatorial Materials Research. J. Chem. Inf. Model. 46(3): 1026-1033 (2006) - [c2]Matt J. Harvey, Shantenu Jha, Mary-Ann Thyveetil, Peter V. Coveney:
Using Lambda Networks to Enhance Performance of Interactive Large Simulations. e-Science 2006: 40 - 2005
- [j2]Jens Harting, Matt J. Harvey, Jonathan Chin, Peter V. Coveney:
Detection and tracking of defects in the gyroid mesophase. Comput. Phys. Commun. 165(2): 97-109 (2005) - [j1]Jonathan Chin, Matthew J. Harvey, Shantenu Jha, Peter V. Coveney:
Scientific grid computing: the first generation. Comput. Sci. Eng. 7(5): 24-32 (2005) - [c1]Shantenu Jha, Peter V. Coveney, Matt J. Harvey:
SPICE: Simulated Pore Interactive Computing Environment. SC 2005: 70
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